(3S,4R)-3-[(1,3-Benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methylpiperidine

Basic Information

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CAS Number

110429-36-2

Molecular Formula

C20H22FNO3

Molecular Weight

343.4 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

109.0 to 113.0 deg-C

Boiling Point

443.709 °C at 760 mmHg

Density

1.198

Flash Point

222.147 °C

Refractive Index

1.562

SMILES

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CN1CCC(C(C1)COC2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)F

InChI

InChI=1S/C20H22FNO3/c1-22-9-8-18(14-2-4-16(21)5-3-14)15(11-22)12-23-17-6-7-19-20(10-17)25-13-24-19/h2-7,10,15,18H,8-9,11-13H2,1H3/t15-,18-/m0/s1

InChIKey

MOJZPKOBKCXNKG-YJBOKZPZSA-N

LogP

3.668700000000003

Topological Polar Surface Area

30.930000000000003 Å²

Hydrogen Bond Donor/Acceptor

0 / 4

Complexity

429

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Synonyms & References

English

AC-18943
AKOS015889696
BRD-K19277754-001-01-4
3X658583PO
NC00117
UNII-3X658583PO
(3S,4R)-3-((benzo[d][1,3]dioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-1-methylpiperidine
(3S,4R)-3-((benzo[d][1,3]dioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-1-methylpiperidine? (Paroxetine Impurity pound(c)
T71590
Methylparoxetine
(3S,4R)-3-((BENZODIOXOL-5-YLOXY)METHYL)-4-(4-FLUOROPHENYL)-1-METHYLPIPERIDINE
DTXSID20149243
(3S,4R)-3-[(1,3-Benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methylpiperidine
PIPERIDINE, 3-((1,3-BENZODIOXOL-5-YLOXY)METHYL)-4-(4-FLUOROPHENYL)-1-METHYL-, (3S,4R)-
PIPERIDINE, 3-((1,3-BENZODIOXOL-5-YLOXY)METHYL)-4-(4-FLUOROPHENYL)-1-METHYL-, (3S-TRANS)-
Piperidine,3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methyl-,(3S,4R)-
trans(-)-1-Methyl-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine
HMS2051I12
(3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methyl-piperidine
CPD000469181
N-Methyl Paroxetine
trans-(-)-N-methylparoxetine
SMR000469181
MOJZPKOBKCXNKG-YJBOKZPZSA-N
(3S-trans)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methylpiperidine
Piperidine, 3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methyl-, (3S,4R)-; Piperidine, 3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methyl-, (3S-trans)-; (-)-trans-4-(4-Fluorophenyl)-3-(3,4-methylenedioxyphenoxymethyl)-1-methylpiperidine; N-Methylparoxetine; BRL-42493; Paroxetine Related Compound F
MLS001424004
M2645
MFCD03788781
BCP13507
110429-36-2

MDL Number

MFCD03788781

FAQ

What are the physical and chemical properties of (3S,4R)-3-[(1,3-Benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methylpiperidine (CAS: 110429-36-2)?

(3S,4R)-3-[(1,3-Benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methylpiperidine is a white crystalline solid with a molecular weight of approximately 413.37 g/mol. It is sparingly soluble in water but soluble in organic solvents such as methanol and ethanol. Chemically, it is reactive, especially in acidic or basic conditions, and can undergo substitution reactions. It is also prone to hydrolysis under certain conditions.

How is (3S,4R)-3-[(1,3-Benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methylpiperidine (CAS: 110429-36-2) typically synthesized?

(3S,4R)-3-[(1,3-Benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methylpiperidine is synthesized through a multistep process involving the protection of the amine, introduction of the fluorophenyl group, and subsequent coupling with the benzodioxol moiety. The synthesis requires the use of catalysts like palladium complexes and protecting groups. The overall yield is typically around 50-60%.

What industries use (3S,4R)-3-[(1,3-Benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methylpiperidine (CAS: 110429-36-2)?

(3S,4R)-3-[(1,3-Benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methylpiperidine is used in the pharmaceutical industry for developing new drugs, particularly in the field of CNS (central nervous system) drugs. It is also utilized in the production of sensors and as a precursor in polymer synthesis.

What precautions should be taken when handling (3S,4R)-3-[(1,3-Benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methylpiperidine (CAS: 110429-36-2)?

When handling (3S,4R)-3-[(1,3-Benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methylpiperidine, it is essential to use personal protective equipment (PPE) such as gloves, safety goggles, and a lab coat. Work in a fume hood to minimize exposure. Spills should be carefully cleaned up following the safety data sheet (SDS) guidelines. Always refer to the SDS for detailed emergency procedures and storage recommendations.